Geometry & MOs

Info

ID:	40736
PubChem CID:	8144616
Reduced:	O2N3C21H24 (1)
Stoich.:	A2B3C21D24 (1)
Weight, g/mol:	349.179027
ΔH_f, kcal/mol:	20.81
Dipole, Da:	9.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767994
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]ethyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)[NH+](CC3=CC=C(C=C3)OC)C4CC4

DOS

IR

Vibrations